Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVDLYVITYGETGGNSPVQEFTVPGSKSTATISGLSPGVDYTITVYAGWGNWELGYSWSSPISINYRT
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:22)

• Minimal score value: -2.6983
• Maximal score value: 1.7853
• Average score: -0.3945
• Total score value: -37.4765

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
1	V	A	1.7853
2	S	A	0.7752
3	S	A	0.7601
4	V	A	0.3601
5	P	A	0.0000
6	T	A	-1.6613
7	K	A	-2.6737
8	L	A	0.0000
9	E	A	-1.9354
10	V	A	0.0875
11	V	A	1.5268
12	A	A	0.8868
13	A	A	0.3033
14	T	A	-0.1945
15	P	A	-0.8008
16	T	A	-0.5258
17	S	A	-0.3174
18	L	A	0.0000
19	L	A	0.7316
20	I	A	0.0000
21	S	A	-0.9801
22	W	A	0.0000
23	D	A	-2.6983
24	A	A	-1.2425
25	P	A	-0.0114
26	A	A	0.4244
27	V	A	0.5976
28	T	A	-0.1109
29	V	A	-0.2901
30	D	A	-1.2199
31	L	A	-0.5244
32	Y	A	0.0000
33	V	A	0.0000
34	I	A	0.0000
35	T	A	-0.4046
36	Y	A	-0.2803
37	G	A	0.0000
38	E	A	-1.2979
39	T	A	-1.2251
40	G	A	-1.2298
41	G	A	-1.3463
42	N	A	-1.5292
43	S	A	-0.8260
44	P	A	-0.2927
45	V	A	0.4874
46	Q	A	-0.7642
47	E	A	-1.5267
48	F	A	-0.5936
49	T	A	-0.1787
50	V	A	0.0000
51	P	A	-1.0630
52	G	A	-1.1911
53	S	A	-1.3335
54	K	A	-2.1938
55	S	A	-1.4468
56	T	A	-0.7858
57	A	A	0.0000
58	T	A	0.2834
59	I	A	0.0000
60	S	A	-0.4729
61	G	A	-0.6848
62	L	A	0.0000
63	S	A	-0.8369
64	P	A	-0.9927
65	G	A	-1.0822
66	V	A	-0.9433
67	D	A	-1.8774
68	Y	A	0.0000
69	T	A	-0.7352
70	I	A	0.0000
71	T	A	-0.0915
72	V	A	0.0000
73	Y	A	0.6388
74	A	A	0.0000
75	G	A	0.0000
76	W	A	0.2193
77	G	A	-0.0862
78	N	A	-0.4807
79	W	A	0.2742
80	E	A	-0.8344
81	L	A	0.6753
82	G	A	0.3588
83	Y	A	0.7128
84	S	A	0.6332
85	W	A	1.1356
86	S	A	0.0000
87	S	A	0.1356
88	P	A	0.1952
89	I	A	0.1046
90	S	A	-0.3451
91	I	A	-0.5439
92	N	A	-1.7376
93	Y	A	-1.4626
94	R	A	-2.3473
95	T	A	-1.3191